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Lattice Thermal Conductivity of Mg
3
(Bi,Sb)
2
Nanocomposites: A First-Principles Study
期刊论文
NANOMATERIALS, 2023, 卷号: 13, 期号: 22, 页码: 12
作者:
Peng, Qing
;
Yuan, Xiaoze
;
Zhao, Shuai
;
Chen, Xiao-Jia
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/08
Mg-3(BixSb1-x)(2)
lattice thermal conductivity
first-principles calculations
Hydrogen trapping in vanadium carbide alloyed with transition metals
期刊论文
NUCLEAR MATERIALS AND ENERGY, 2023, 卷号: 36, 页码: 11
作者:
Tang, Shuai
;
Li, Linxian
;
Yan, Haile
;
Jin, Jianfeng
;
Peng, Qing
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2023/11/28
Hydrogen barrier coating
Vanadium carbide
First-principles calculations
Transition-metal alloying
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260
作者:
Peng Q(彭庆)
;
Yuan XZ(袁晓泽)
;
Zhao S(赵帅)
;
Zhou, Yuwei
;
Wen, Xiaodong
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  |  
浏览/下载:10/0
  |  
提交时间:2023/07/17
Crystal structure prediction
First -principles calculations
Mg-Bi-Sb alloy
Active learning strategy
Unitcell modeling
Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning
期刊论文
Ceramics International, 2023, 期号: 49, 页码: 24752–24761
作者:
Yuan Niu
;
Yun Wang
;
Minjuan He
;
Wenhao He
;
Zhenghua Zha
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/01/02
First-principles calculations
Machine learning
Maximum sliding energy barrier
Elemental 2D materials
Friction
Interfacial charge transfer
Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 146, 页码: 61-71
作者:
Shi, Tan
;
Qiu, Xi
;
Zhou, Yundi
;
Lyu, Sixin
;
Li, Jing
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  |  
浏览/下载:87/0
  |  
提交时间:2023/06/15
Refractory high-entropy alloys
Small vacancy clusters
First-principles calculations
Defect energetics
Radiation defect evolution
Green hydrophobic deep eutectic solvents as low-viscosity and efffcient lubricants
期刊论文
Tribology International, 2023, 期号: 185, 页码: 108531
作者:
Yuting Li
;
Cheng Cao
;
Meng Cai
;
Hao Li
;
Xiaoqiang Fan
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  |  
浏览/下载:2/0
  |  
提交时间:2024/01/02
Green lubricants
Hydrophobic deep eutectic solvents
Ultra-low viscosity
Anti-wear mechanism
First-principles calculations
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 217, 页码: 7
作者:
Wang, Jundiao
;
Shi, Ronghao
;
Xiao, Pan
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  |  
浏览/下载:12/0
  |  
提交时间:2023/02/20
CdTe quantum dots
First-principles calculations
Strain-dependent energy gap
Loading modes
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel
期刊论文
Surface Science, 2022, 卷号: 725
作者:
Long, Xinglin
;
Shi, Jingli
;
Zhu, Jun
;
Wan, Lei
;
Gao, Tao
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  |  
浏览/下载:30/0
  |  
提交时间:2022/08/09
Alloying
Alloying elements
Aluminum corrosion
Atoms
Austenitic stainless steel
Bismuth
Calculations
Corrosion inhibitors
Corrosive effects
Density functional theory
Eutectics
Steel corrosion
Adsorption effect
Adsorption energies
Escape
Fe atoms
First principle calculations
First principles
Lead-bismuth eutectic
Lead-bismuth eutectics
Metal atoms
Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
期刊论文
Computational Materials Science, 2022, 卷号: 214
作者:
Guo, Xin
;
Zhou, Jitian
;
Zhang, Xingxing
;
Yang, Ping
;
Ren, Junqiang
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  |  
浏览/下载:27/0
  |  
提交时间:2022/09/22
Alloying
Atoms
Austenite
Calculations
Chemical bonds
Density functional theory
Electrons
Density diagram
Differential charge
First principle calculations
First principles
Heat-resistant steel
Interface energy
Interface property
Orbital electrons
Orbitals
Segregation
Unveiling passivation roles of PEA(+) in CsPbI2Br surface
期刊论文
CHEMICAL PHYSICS, 2022, 卷号: 562
作者:
Hu, Wei
;
Si, Fengjuan
;
Yang, Yutong
;
Xue, Hongtao
;
Li, Wensheng
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
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